Geometry & MOs

Info

ID:	305008
PubChem CID:	124766421
Reduced:	NO3C18H36 (1)
Stoich.:	AB3C18D36 (1)
Weight, g/mol:	634.030303
ΔH_f, kcal/mol:	-148.08
Dipole, Da:	3.55
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752297
Charge, e:	0

Chem-info

IUPAC name:

(2S,6R,7S,9R,13R,14R)-4,11-bis(3-chlorophenyl)-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone

Drug info:

PubChemData

Smile

C[C@@H]1CC[C@@H]([C@@H](C1)OC[C@H](C[N+]2(CCOCC2)C)O)C(C)C

DOS

IR

Vibrations